Detailed information for compound 32180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.605 | Formula: C29H35N3O6
  • H donors: 0 H acceptors: 3 LogP: 2.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC1CCN(CC1)C(=O)C
  • InChi: 1S/C29H35N3O6/c1-20(33)30-15-11-24(12-16-30)38-25-8-7-21(27(18-25)36-2)17-28(34)31-13-9-23(10-14-31)32-26-6-4-3-5-22(26)19-37-29(32)35/h3-8,18,23-24H,9-17,19H2,1-2H3
  • InChiKey: SZPAYMFRPIIMTR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References
Homo sapiens oxytocin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0229 0.5 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0229 0.5 0.5
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0229 0.5 0.5
Giardia lamblia Synaptic glycoprotein SC2 0.0229 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.0229 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 0.5 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0229 0.5 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0229 0.5 0.5
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0229 0.5 0.5
Onchocerca volvulus 0.0229 0.5 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0229 0.5 0.5
Echinococcus granulosus synaptic glycoprotein sc2 0.0229 0.5 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0229 0.5 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0229 0.5 0.5
Plasmodium vivax polyprenol reductase, putative 0.0229 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Entamoeba histolytica hypothetical protein 0.0229 0.5 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0229 0.5 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0229 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.5 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0229 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0229 0.5 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0229 0.5 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0229 0.5 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.0229 0.5 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 0.5 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0229 0.5 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0229 0.5 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0229 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.8 nM Binding affinity for human oxytocin receptor ChEMBL. 10340620
Ki (binding) = 9.8 nM Binding affinity for human oxytocin receptor ChEMBL. 10340620
Ki (binding) = 36 nM Binding affinity for rat uterine oxytocin receptor (rOTr) ChEMBL. 10340620
Ki (binding) = 36 nM Binding affinity for rat uterine oxytocin receptor (rOTr) ChEMBL. 10340620

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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